(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H13NO3 — CID 98130075

IUPAC(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C12H13NO3/c1-2-5-16-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h2-4,7-10H,1,5-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyWQQGUJNCHYVEPU-XKNYDFJKSA-N
MW219.24 g/mol
LogP0.91
Rot. Bonds3

About (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98130075) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98130075
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C12H13NO3/c1-2-5-16-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h2-4,7-10H,1,5-6H2/t7-,8-,9-,10-/m0/s1
InChIKeyWQQGUJNCHYVEPU-XKNYDFJKSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124524744
(1R,2S,6S,7S)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27171536
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7098066
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141484777
(1S,2S,5R,6R)-3-prop-2-enyl-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 177467622
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406113
(1S,2R,6R,7S)-4-amino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389288

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98130075) is (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WQQGUJNCHYVEPU-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-5-16-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h2-4,7-10H,1,5-6H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98130075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).